5-chloro-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]

C23H31ClN4O — CID 167600756

IUPAC5-chloro-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]
SMILESC=C1Nc2c(Cl)cc3cc(CN4CCCN(C)CC4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C23H31ClN4O/c1-16-25-21-19(24)14-17-13-18(15-28-10-6-9-27(2)11-12-28)29-22(17)20(21)23(26-16)7-4-3-5-8-23/h13-14,25-26H,1,3-12,15H2,2H3
InChIKeyJRXUMYQTAVUFIM-UHFFFAOYSA-N
MW414.98 g/mol
LogP4.87
Rot. Bonds2

About 5-chloro-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]

5-chloro-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane] (PubChem CID 167600756) has the molecular formula C23H31ClN4O and a molecular weight of 414.98 g/mol. Its IUPAC name is 5-chloro-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane].

Molecular Properties

Compound Name5-chloro-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]
PubChem CID167600756
Molecular FormulaC23H31ClN4O
Molecular Weight414.98 g/mol
Exact Mass414.22
IUPAC Name5-chloro-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]
SMILESC=C1Nc2c(Cl)cc3cc(CN4CCCN(C)CC4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C23H31ClN4O/c1-16-25-21-19(24)14-17-13-18(15-28-10-6-9-27(2)11-12-28)29-22(17)20(21)23(26-16)7-4-3-5-8-23/h13-14,25-26H,1,3-12,15H2,2H3
InChIKeyJRXUMYQTAVUFIM-UHFFFAOYSA-N
XLogP4.87
TPSA43.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.98
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-chloro-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]?
The IUPAC name of 5-chloro-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane] (CID 167600756) is 5-chloro-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane].
What is the SMILES notation for 5-chloro-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]?
The canonical SMILES for 5-chloro-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane] is C=C1Nc2c(Cl)cc3cc(CN4CCCN(C)CC4)oc3c2C2(CCCCC2)N1.
What is the InChIKey of 5-chloro-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]?
The InChIKey is JRXUMYQTAVUFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O/c1-16-25-21-19(24)14-17-13-18(15-28-10-6-9-27(2)11-12-28)29-22(17)20(21)23(26-16)7-4-3-5-8-23/h13-14,25-26H,1,3-12,15H2,2H3.
What are the key properties of 5-chloro-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]?
5-chloro-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane] has a molecular weight of 414.98 g/mol, XLogP of 4.87, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane] is sourced from PubChem (CID 167600756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).